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1.
Small ; : e2400505, 2024 Mar 13.
Artículo en Inglés | MEDLINE | ID: mdl-38477685

RESUMEN

Ammonia production by electrocatalytic nitrate reduction reaction (NO3 RR) in water streams is anticipated as a zero-carbon route. Limited by dilute nitrate in natural sewage and the electrostatic repulsion between NO3 - and cathode, NO3 RR can hardly be achieved energy-efficiently. The hydrophilic Cu@CuCoO2 nano-island dispersed on support can enrich NO3 - and produce a sensitive current response, followed by electrosynthesis of ammonia through atomic hydrogen (*H) is reported. The accumulated NO3 - can be partially converted to NO2 - without external electric field input, confirming that the Cu@CuCoO2 nano-island can strongly bind NO3 - and then trigger the reduction via dynamic evolution between Cu-Co redox sites. Through the identification of intermediates and theoretical computation. it is found that the N-side hydrogenation of *NO is the optimal reaction step, and the formation of N─N dimer may be prevented. An NH3 product selectivity of 93.5%, a nitrate conversion of 96.1%, and an energy consumption of 0.079 kWh gNH3 -1 is obtained in 48.9 mg-N L-1 naturally nitrate-polluted streams, which outperforms many works using such dilute nitrate influent. Conclusively, the electrocatalytic system provides a platform to guarantee the self-sufficiency of dispersed ammonia production in agricultural regions.

2.
Artículo en Inglés | MEDLINE | ID: mdl-38451751

RESUMEN

Compared with conventional dynamic nonlinear equation systems, a hybrid double-deck dynamic nonlinear equation system (H3DNES) not only has multiple layers describing more different tasks in practice, but also has a hybrid nonlinear structure of solution and its derivative describing their nonlinear constraints. Its characteristics lead to the ability to describe more complicated problems involving multiple constraints, and strong nonlinear and dynamic features, such as robot manipulator tracking control. Besides, noises are inevitable in practice and thus strong robustness of models solving H3DNES is also necessary. In this work, a multilayered noise-tolerant zeroing neural network (MNTZNN) model is proposed for solving H3DNES. MNTZNN model has strong robustness and it solves H3DNES successfully even when noises exist in both the two layers of H3DNES. In order to develop the MNTZNN model, a new zeroing neural network (ZNN) design formula is proposed. It not only enables equations with respect to solutions to become equations with respect to the second-order derivatives of solutions but also makes the corresponding model have strong robustness. The robustness of the MNTZNN model is proved when parameters in the model satisfy a loose constraint and the error bounds are programmable via setting appropriate parameter values. Finally, the MNTZNN model is applied to the tracking control of the six-link planar robot manipulator and PUMA560 robot manipulator with hybrid nonlinear constraints of joint angle and velocity.

3.
Zhongguo Zhong Yao Za Zhi ; 48(19): 5216-5234, 2023 Oct.
Artículo en Chino | MEDLINE | ID: mdl-38114111

RESUMEN

The chemical constituents of Chuanzhi Tongluo Capsules were analyzed and identified using ultra-high performance liquid chromatography-quadrupole/electrostatic field orbitrap high-resolution mass spectrometry(UPLC-Q-Exactive Orbitrap-MS) to clarify the pharmacological substance basis. In addition, network pharmacology was employed to explore the mechanism of Chuanzhi Tongluo Capsules in the treatment of cerebral infarction. Gradient elution was performed using acetonitrile and 1% acetic acid in water as the mobile phase. Mass spectrometry was performed in positive and negative ion modes. Xcalibur 4.2 software was used for compound analysis, including accurate mass-to-charge ratio and MS/MS fragment information, combined with the comparison of reference standards and literature data. A total of 152 compounds were identified, including 32 organic acids, 35 flavonoids and their glycosides, 33 diterpenes, 13 phthalides, 12 triterpenes and triterpene saponins, 23 nitrogen-containing compounds, and 4 other compounds, and their fragmentation patterns were analyzed. SwissTargetPrediction, GeneCards, DAVID, and other databases were used to predict and analyze the core targets and mechanism of Chuanzhi Tongluo Capsules. Protein-protein interaction(PPI) network topology analysis identified 10 core targets, including TNF, VEGFA, EGFR, IL1B, and CTNNB1. KEGG enrichment analysis showed that Chuanzhi Tongluo Capsules mainly exerted their effects through the regulation of lipid and atherosclerosis, glycoproteins in cancer, MicroRNAs in cancer, fluid shear stress, and atherosclerosis-related pathways. Molecular docking was performed between the key constituents and core targets, and the results demonstrated a strong binding affinity between the key constituents of Chuanzhi Tongluo Capsules and the core targets. This study comprehensively elucidated the chemical constituents of Chuanzhi Tongluo Capsules and explored the core targets and mechanism in the treatment of cerebral infarction based on network pharmacology, providing a scientific reference for the study of the pharmacological substance basis and formulation quality standards of Chuanzhi Tongluo Capsules.


Asunto(s)
Aterosclerosis , Medicamentos Herbarios Chinos , Neoplasias , Humanos , Espectrometría de Masas en Tándem/métodos , Cromatografía Líquida de Alta Presión/métodos , Simulación del Acoplamiento Molecular , Farmacología en Red , Medicamentos Herbarios Chinos/farmacología , Cápsulas , Infarto Cerebral
4.
PLoS One ; 18(11): e0292023, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-37917722

RESUMEN

This study examines fractures in the Gaosong ore field to determine the main factors affecting the spatial variability in the fracture structure. The attributes of fractures, including the fracture orientation, intensity and intersection density, in the Wuzishan anticline and near the Lotus mountain fault in the Gaosong ore field in the GeJiu ore district were extracted by using a modified circular scanning line method. The fracture intensity and intersection density were analyzed based on the semivariance geostatistics function by using the volume of variation and the amount of relative variability. These parameters quantitatively describe the spatial variability in the fracture structure. The mean and standard variance of fracture intensity and intersection density in the ore field decrease with distance from the Lotus mountain fault, while the coefficient of variation increases. The spatial anisotropy is closely related to the axial direction of the Wuzishan anticline and the orientation of the Lotus mountain fault. The main factors affecting the spatial variability in the fault structure can be determined with the semivariance geostatistics function, and the results are useful for studying the geology of the mining area and can help to construct an accurate structural model to serve the needs of mine production.


Asunto(s)
Geología , Minería , China
5.
J Hazard Mater ; 459: 132106, 2023 Oct 05.
Artículo en Inglés | MEDLINE | ID: mdl-37506648

RESUMEN

A shift beyond conventional environmental remediation to a sustainable pollutant upgrading conversion is extremely desirable due to the rising demand for resources and widespread chemical contamination. Electrochemical reduction processes (ERPs) have drawn considerable attention in recent years in the fields of oxyanion reduction, metal recovery, detoxification and high-value conversion of halogenated organics and benzenes. ERPs also have the potential to address the inherent limitations of conventional chemical reduction technologies in terms of hydrogen and noble metal requirements. Fundamentally, mechanisms of ERPs can be categorized into three main pathways: direct electron transfer, atomic hydrogen mediation, and electrode redox pairs. Furthermore, this review consolidates state-of-the-art non-noble metal cathodes and their performance comparable to noble metals (e.g., Pd, Pt) in electrochemical reduction of inorganic/organic pollutants. To overview the research trends of ERPs, we innovatively sort out the relationship between the electrochemical reduction rate, the charge of the pollutant, and the number of electron transfers based on the statistical analysis. And we propose potential countermeasures of pulsed electrocatalysis and flow mode enhancement for the bottlenecks in electron injection and mass transfer for electronegative pollutant reduction. We conclude by discussing the gaps in the scientific and engineering level of ERPs, and envisage that ERPs can be a low-carbon pathway for industrial wastewater detoxification and valorization.

6.
Sci Total Environ ; 866: 161444, 2023 Mar 25.
Artículo en Inglés | MEDLINE | ID: mdl-36621470

RESUMEN

Excessive nitrate has been a critical issue in the water environment, originating from the burning of fossil fuels, inefficient use of nitrogen fertilizers, and discharge of domestic and industrial wastewater. Among the effective treatments for nitrate reduction, electrocatalysis has become an advanced technique because it uses electrons as green reducing agents and can achieve high selectivity through cathode potential control. The effectiveness of electrocatalytic nitrate reduction (NO3RR) mainly lies in the electrocatalyst. Iron-based catalysts have the advantages of high activity and low cost, which are well-used in the field of electrocatalytic nitrates. A comprehensive overview of the electrocatalytic mechanism and the iron-based materials for NO3RR are given in terms of monometallic iron-based materials as well as bimetallic and oxide iron-based materials. A detailed introduction to NO3RR on zero valent iron, single-atom iron catalysts, and Cu/Fe-based bimetallic electrocatalysts are provided, as they are essential for the improvement of NO3RR performance. Finally, the advantages of iron-based materials for NO3RR and the problems in current applications are summarized, and the development prospects of efficient iron-based catalysts are proposed.

7.
Chem Biol Drug Des ; 101(4): 873-882, 2023 04.
Artículo en Inglés | MEDLINE | ID: mdl-36527176

RESUMEN

Previous study has shown that icaritin (ICT) has meaningful protective effect on cerebral ischemic stroke, and this study aimed to investigate its mechanism from the aspect of protecting astrocytes from oxidative stress. Murine primary astrocytes were pretreated by ICT and exposed to H2 O2 to induce oxidative stress. The results indicated that ICT inhibited H2 O2 -induced astrocytes apoptosis, decreased Bax and cleaved caspase-3, and increased Bcl-2. In addition, ICT inhibited H2 O2 -induced oxidative stress, increased mitochondrial membrane potential (ΔΨm ), and maintained mitochondrial morphology. ICT decreased the synthesis of malondialdehyde and increased the activity of glutathione peroxidase, catalase, and superoxide dismutase. Moreover, ICT suppressed the transient and resting intracellular Ca2+ overload. Further investigation revealed that ICT could target the combination with Orai1 to block store-operated calcium channel induced by H2 O2 . However, ICT did not enhance the protective effect of RO2959, a selective blocker of Orai1. These results indicate that ICT can play a neuroprotective role against oxidative stress injury by binding to Orai1 to block SOCC.


Asunto(s)
Astrocitos , Canales de Calcio , Ratones , Animales , Canales de Calcio/metabolismo , Astrocitos/metabolismo , Estrés Oxidativo , Flavonoides/farmacología , Calcio/metabolismo , Proteína ORAI1/metabolismo , Proteína ORAI1/farmacología
8.
Environ Sci Pollut Res Int ; 30(7): 19427-19438, 2023 Feb.
Artículo en Inglés | MEDLINE | ID: mdl-36241830

RESUMEN

Simultaneous and highly efficient removal of heavy metal cations and oxyanions is significant for both water and soil remediation, but it remains a major challenge due to the complexity. In this work, a novel hybrid of α-FeOOH incorporated carboxylated cellulose nanocrystal (Fe/CNC) is synthesized via a hydrothermal process, which shows improved α-FeOOH dispersion and heavy metal removal capacity. In single adsorbate system, maximum adsorption capacities toward Pb(II), Cd(II), and As(V) by Fe/CNC reach 126.06, 53.07, and 15.80 mg g-1, respectively, and the Fe leaching is much lower than that of α-FeOOH. In binary and ternary adsorption systems, simultaneous removal of Pb(II), Cd(II), and As(V) is proved, and the competition and synergy coexist among heavy metals. FTIR and XPS spectra have revealed the synergistic removal mechanism: Pb(II) and Cd(II) are mainly removed by surface complexation with oxygen-containing functional groups on C-CNC and α-FeOOH, and precipitation on the surface of α-FeOOH, while ligand exchange with Fe-OH is responsible for As(V) removal. The soil incubation experiments show that exchangeable and carbonate-bound Pb, Cd, and As are transformed into more stable forms in contaminated soil containing Fe/CNC composites. This work provides a novel composite material for remediation of heavy metal-contaminated environments.


Asunto(s)
Metales Pesados , Nanopartículas , Cadmio , Plomo , Metales Pesados/análisis , Celulosa , Suelo , Cationes , Adsorción
9.
ISA Trans ; 135: 1-12, 2023 Apr.
Artículo en Inglés | MEDLINE | ID: mdl-36175187

RESUMEN

The issue of secure estimation for cyber-physical systems subject to unknown inputs and stealthy deception attacks is addressed in this paper. First, the unknown inputs are treated as augmented state and on the basis of that, the original plant is transformed into a singular system, which is decoupled with the unknown inputs. Then, for the purpose of reducing communication burden and avoiding congestion in the network, the event-triggered mechanism is introduced. Two approaches are presented to accomplish state estimation. The former one is known as the monotone system method. In the latter method, an input-to-state stable robust observer is constructed and by using the set-membership method, approximated estimation error is obtained. Finally, the effectiveness of the proposed method is verified by two illustrative examples.

10.
Zhongguo Zhong Yao Za Zhi ; 47(20): 5473-5480, 2022 Oct.
Artículo en Chino | MEDLINE | ID: mdl-36471962

RESUMEN

Urticaria is an immune-mediated allergic disease. This study explored the effect of Jingfang Mixture on spleen T lymphocyte subsets of urticaria mice. A total of 50 Kunming mice were randomized into normal group(C), model group(V), and low-(JF-L, 0.5 g·kg~(-1)), medium-(JF-M, 1 g·kg~(-1)) and high-dose(JF-H, 2 g·kg~(-1)) Jingfang Mixture groups, with 10 mice in each group. The mixture of ovalbumin and aluminum hydroxide(0.1 mg + 0.1 mL) was used(intraperitoneal injection) to induce urticaria in mice. The administration began 6 days after the first immunization, and the second immunization was carried out 10 days after the first immunization. The pruritus index was detected within 30 min after the second immunization. The administration lasted 21 days. After 21 days, the serum was taken to detect the total IgE level. Based on hematoxylin and eosin(HE) staining, the pathological changes of skin tissue were observed, and Western blot was used to detect the levels of p-Janus kinase 2(JAK2)/JAK2 and p-signal transducer and activator of transcription 3(STAT3)/STAT3 in skin tissue. The spleen was taken to detect the spleen index, and flow cytometry was employed to determine the expression of lymphocyte subsets. The results showed that group V had obvious pathological changes in skin tissue compared with group C. Moreover, group V showed more scratches, higher spleen index, and higher level of total serum IgE than group C. In addition, higher levels of p-JAK2 and p-STAT3, lower proportions of CD4~+T, Th1, and Treg, higher proportions of CD8~+T, Th2, and Th17, and lower ratios of CD4~+/CD8~+, Th1/Th2, and Terg/Th17 were observed in group V than in group C. Compared with group V, each administration group showed alleviation of the pathological morphology of skin tissue, obvious epidermal thickening, relatively intact collagen fiber structure of dermal reticular layer, alleviated edema, and relief of vasodilation and peripheral inflammatory cell infiltration. Moreover, less scratching, lower spleen index, lower p-JAK2/JAK2 and p-STAT3/STAT3 were observed in the administration groups than in group V. JF-M group and JF-H group demonstrated lower levels of total IgE, larger proportions of CD4~+T, Th1, and Treg, smaller proportions of CD8~+ T, Th2, and Th17, and higher ratios of CD4~+/CD8~+, Th1/Th2, and Terg/Th17. In conclusion, Jingfang Mixture may improve the symptoms of urticaria mice by regulating the balance of spleen T lymphocyte subsets through JAK2-STAT3 signaling pathway.


Asunto(s)
Janus Quinasa 2 , Urticaria , Ratones , Animales , Janus Quinasa 2/genética , Janus Quinasa 2/metabolismo , Janus Quinasa 2/farmacología , Bazo , Subgrupos de Linfocitos T/metabolismo , Transducción de Señal , Inmunoglobulina E
11.
Nanomaterials (Basel) ; 12(22)2022 Nov 17.
Artículo en Inglés | MEDLINE | ID: mdl-36432330

RESUMEN

Antibiotics have been a primary environmental concern due to their widespread dispersion, harmful bioaccumulation, and resistance to mineralization. Unfortunately, typical processes in wastewater treatment plants are insufficient for complete antibiotic removal, and their derivatives in effluent can pose a threat to human health and aquatic communities. Adsorption and photocatalysis are proven to be the most commonly used and promising tertiary treatment methods. Carbon-based materials, especially those based on graphene, carbon nanotube, biochar, and hierarchical porous carbon, have attracted much attention in antibiotic removal as green adsorbents and photocatalysts because of their availability, unique pore structures, and superior physicochemical properties. This review provides an overview of the characteristics of the four most commonly used carbonaceous materials and their applications in antibiotic removal via adsorption and photodegradation, and the preparation of carbonaceous materials and remediation properties regarding target contaminants are clarified. Meanwhile, the fundamental adsorption and photodegradation mechanisms and influencing factors are summarized. Finally, existing problems and future research needs are put forward. This work is expected to inspire subsequent research in carbon-based adsorbent and photocatalyst design, particularly for antibiotics removal.

12.
ACS Pharmacol Transl Sci ; 5(9): 803-810, 2022 Sep 09.
Artículo en Inglés | MEDLINE | ID: mdl-36110380

RESUMEN

We report on a new preclinical drug optimization strategy that measures drug candidates' binding affinity with human serum albumin (HSA) as an assessment of increasing or decreasing serum T1/2. Three common scaffolds were used as drug prototypes. Common polar and nonpolar substituents attached to the scaffolds have been identified as opportunities for increasing or decreasing the HSA binding affinity. This approach of adjusting HSA binding could be proactively established for preclinical drug candidates by appending functionality to sites on the drug scaffold not involved in biological target interactions. This strategy complements other medicinal chemistry efforts to identify longer or shorter human dosing regimens.

13.
Environ Sci Technol ; 56(20): 14797-14807, 2022 10 18.
Artículo en Inglés | MEDLINE | ID: mdl-36175172

RESUMEN

The conversion of nitrate to ammonia can serve two important functions: mitigating nitrate pollution and offering a low energy intensity pathway for ammonia synthesis. Conventional ammonia synthesis from electrocatalytic nitrate reduction reactions (NO3RR) is often impeded by incomplete nitrate conversion, sluggish kinetics, and the competition of hydrogen evolution reactions. Herein, atomic Cu sites anchored on micro-/mesoporous nitrogen-doped carbon (Cu MNC) with fine-tuned hydrophilicity, micro-/mesoporous channels, and abundant Cu(I) sites were synthesized for selective nitrate reduction to ammonia, achieving ambient temperature and pressure hydrogenation of nitrate. Laboratory experiments demonstrated that the catalyst has an ammonia yield rate per active site of 5466 mmol gCu-1 h-1 and transformed 94.8% nitrate in wastewater containing 100 mg-N L-1 to near drinking water standard (MCL of 5 mg-N L-1) at -0.64 V vs RHE. Extended X-ray absorption fine structure (EXAFS) and theoretical calculations showed that the coordination environment of Cu(I) sites (Cu(I)-N3C1) localizes the charge around the central Cu atoms and adsorbs *NO3 and *H onto neighboring Cu and C sites with balanced adsorption energy. The Cu(I)-N3C1 moieties reduce the activation energy of rate-limiting steps (*HNO3 → *NO2, *NH2 → *NH3) compared with conventional Cu(II)-N4 and lead to a thermodynamically favorable process to NH3. The as-prepared electrocatalytic cell can run continuously for 84 h (14 cycles) and produce 21.7 mgNH3 with only 5.64 × 10-3 kWh energy consumption, suitable for decentralized nitrate removal and ammonia synthesis from nitrate-containing wastewater.


Asunto(s)
Agua Potable , Nitratos , Amoníaco/química , Carbono , Cobre/química , Hidrógeno , Hidrogenación , Nitratos/química , Nitrógeno , Dióxido de Nitrógeno , Óxidos de Nitrógeno , Aguas Residuales
14.
J Inflamm Res ; 15: 4737-4749, 2022.
Artículo en Inglés | MEDLINE | ID: mdl-36032936

RESUMEN

Aim: Chronic pancreatitis (CP) is a complex and intractable disease mainly manifested as chronic inflammation and fibrosis. Aspirin(acetylsalicylic acid, ASA) has been reported to be used in the treatment of acute pancreatitis (AP), but its effectiveness on CP is unclear. This study aimed to investigate the therapeutic effects of ASA in CP mice. Methods: A murine model of CP was induced by intraperitoneal injection with 20% L-arginine. After one week of L-arginine administration, mice in the ASA treatment group were administered aspirin (100mg/kg/d) by intragastric gavage. At two, four, and six weeks after the first injection of L-arginine, mice were euthanized and the pancreas was collected for histological and molecular analysis. A second model of CP (caeruelin-induced) was used as a validation experiment to test the effect of ASA. Results: L-arginine-induced CP resulted in over-expression of the inflammatory enzyme cyclooxygenase (COX)-2. COX-2 expression decreased after ASA treatment. Pancreatic-injury inflammatory response (measured by changes in amylase, CK-19, F4/80, CD3, MCP-1, IL-6) and fibrosis degree (measured by expression of COL1A1, MMP-1 and TIMP-1) was reduce in ASA -treated mice model. The therapeutic effect of ASA was also observed in caeruelin-induced CP. Conclusion: ASA has an ameliorating effect in murine models of CP through inhibition of pancreatic inflammation and fibrosis, which may be a promising option for clinical treatment.

15.
Zhongguo Zhong Yao Za Zhi ; 47(12): 3386-3391, 2022 Jun.
Artículo en Chino | MEDLINE | ID: mdl-35851133

RESUMEN

Chuanzhi Tongluo Capsules(CZTL) is effective in activating blood, resolving stasis, replenishing Qi, and dredging collaterals, which has been widely used in clinical treatment of stroke(cerebral infarction) differentiated into the syndrome of wind striking meridian and collateral in the recovery stage characterized by blood stasis and Qi deficiency. However, its modern pharmacological mechanisms of action remain unclear. This study duplicated the middle cerebral artery occlusion and reperfusion(MCAO/R) model in mice using the suture-occluded method to explore the protective effect and mechanism of CZTL on ischemic stroke. The mice were divided into the sham-operation group, model group, and CZTL group. The ones in the CZTL group were gavaged with 0.3 g·kg~(-1)·d~(-1) CZTL for three successive days. One hour after the last intragastric administration, those in the model and CZTL groups were subjected to MCAO/R. After 24 h reperfusion, the effects of CZTL on neurological deficit score, cerebral infarction area, brain edema, and brain histopathology were evaluated. The levels of reactive oxygen species(ROS), malondialdehyde(MDA), interleukin-6(IL-6), interleukin-1ß(IL-1ß), and tumor necrosis factor-α(TNF-α) and the activity of superoxide dismutase(SOD) in brain tissue homogenate were detected using corresponding assay kits. The expression of B-cell lymphoma-2(Bcl-2), Bcl-2-associated X protein(Bax), Toll like receptor 4(TLR4), and phosphorylated nuclear factor-κB P65 subunit(p-NF-κB P65) were assayed by Western blot. The results indicated that CZTL significantly reduced the neurological deficit score, brain edema, and infarct volume, improved the brain histopathology, inhibited the expression of ROS, MDA, IL-6, IL-1ß, and TNF-α in the brain tissue, and up-regulated the activity of SOD, down-regulated the expression of pro-apoptotic protein Bax, promoted the expression of anti-apoptotic protein Bcl-2, and suppressed the expression of TLR4 and p-NF-κB P65 phosphorylation of MCAO/R mice. All these have demonstrated that CZTL has a significant protective effect against MCAO/R injury in mice, which may be related to its resistance to neuroinflammation and oxidative stress.


Asunto(s)
Edema Encefálico , Isquemia Encefálica , Daño por Reperfusión , Animales , Isquemia Encefálica/tratamiento farmacológico , Medicamentos Herbarios Chinos , Infarto de la Arteria Cerebral Media , Interleucina-6/metabolismo , Ratones , FN-kappa B/genética , FN-kappa B/metabolismo , Enfermedades Neuroinflamatorias , Estrés Oxidativo , Proteínas Proto-Oncogénicas c-bcl-2/metabolismo , Especies Reactivas de Oxígeno/metabolismo , Daño por Reperfusión/tratamiento farmacológico , Daño por Reperfusión/metabolismo , Transducción de Señal , Superóxido Dismutasa/metabolismo , Receptor Toll-Like 4/genética , Receptor Toll-Like 4/metabolismo , Factor de Necrosis Tumoral alfa/metabolismo , Proteína X Asociada a bcl-2/metabolismo
16.
Biomed Res Int ; 2022: 8965712, 2022.
Artículo en Inglés | MEDLINE | ID: mdl-35402609

RESUMEN

Clear evidence has shown that metal ions strongly connect and delicately tune the dynamic homeostasis in living bodies. They have been proved to be associated with protein structure, stability, regulation, and function. Even small changes in the concentration of metal ions can shift their effects from natural beneficial functions to harmful. This leads to degenerative diseases, malignant tumors, and cancers. Accurate characterizations and predictions of metalloproteins at the residue level promise informative clues to the investigation of intrinsic mechanisms of protein-metal ion interactions. Compared to biophysical or biochemical wet-lab technologies, computational methods provide open web interfaces of high-resolution databases and high-throughput predictors for efficient investigation of metal-binding residues. This review surveys and details 18 public databases of metal-protein binding. We collect a comprehensive set of 44 computation-based methods and classify them into four categories, namely, learning-, docking-, template-, and meta-based methods. We analyze the benchmark datasets, assessment criteria, feature construction, and algorithms. We also compare several methods on two benchmark testing datasets and include a discussion about currently publicly available predictive tools. Finally, we summarize the challenges and underlying limitations of the current studies and propose several prospective directions concerning the future development of the related databases and methods.


Asunto(s)
Algoritmos , Proteínas , Biología Computacional/métodos , Bases de Datos de Proteínas , Estudios Prospectivos , Unión Proteica , Proteínas/metabolismo
17.
Sci Total Environ ; 827: 154329, 2022 Jun 25.
Artículo en Inglés | MEDLINE | ID: mdl-35257767

RESUMEN

The application of nanomaterials for the removal of heavy metals has received a great deal of attention because of their high efficiencies in the environment. But it is difficult to remove multiple heavy metals simultaneously with high efficiency and stability. Herein, the core-shell structured nanoscale zero-valent iron (nZVI) encapsulated with mesoporous hydrated silica (nZVI@mSiO2) were prepared for efficient removal of heavy metals including Pb(II), Cd(II), and metalloid As(V). The material prepared uniformly with a high surface area (147.7 m2 g-1) has a nZVI core with the particle size of 20-60 nm and a modified dendritic mesoporous shell of 19 nm. 0.15 g L-1 of the optimal material exhibited an extraordinary performance on removing Cd(II) and the maximum adsorption capacity for Pb(II), Cd(II), and As(V) reached 372.2 mg g-1, 105.2 mg g-1, and 115.2 mg g-1 with a pH value at 5.0, respectively. The dissolved iron during the reaction showed that the mesoporous silica (mSiO2) played an important role in enhancing the stability of nZVI. In addition, the competitive relationship between the coexistence of two heavy metals was discussed and it was found that the removal efficiency of the material for both was improved when Cd(II) and As(V) were removed synergistically.


Asunto(s)
Metales Pesados , Contaminantes Químicos del Agua , Adsorción , Cadmio , Hierro/análisis , Plomo , Ácido Silícico , Dióxido de Silicio , Contaminantes Químicos del Agua/análisis
18.
J Ethnopharmacol ; 283: 114610, 2022 Jan 30.
Artículo en Inglés | MEDLINE | ID: mdl-34508801

RESUMEN

ETHNOPHARMACOLOGICAL RELEVANCE: Ginseng rusty root (GRR) is a commonly occurring disease that affects the continuous farming and economic value of mountain cultivated ginseng (MCG). Previous studies have demonstrated a generally smaller level of total ginsenoside in GRR tissue, but differences in individual ginsenosides or changes between rusty and healthy MCG with a higher age have not been investigated. AIM OF THE STUDY: This research aimed to identify differences in the chemical components in the roots of rusty compared with healthy MCG harvested at 20-years of age. MATERIALS AND METHODS: Differences between rusty and healthy MCG roots in individual ginsenosides were evaluated using a non-targeted metabonomic-based ultrahigh-performance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) technique. Chemical markers and the principal constituents were then quantified by ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS). Furthermore, total ginsenosides, total polysaccharides, and the elemental composition were evaluated separately using spectrophotometry and inductively coupled plasma optical emission spectrometer (ICP-OES). RESULTS: There was no significant difference in the levels of total ginsenosides or total polysaccharides between the rusty and healthy groups. However, the concentrations of pivotal individual ginsenosides, including ginsenoside Rc, ginsenoside Ro, and ginsenoside Rd were significantly lower in the rusty group. In addition, concentrations of Fe and Al were higher in the rusty group compared with the healthy group. CONCLUSIONS: The results suggest that GRR affects the synthesis of ginsenosides of 20-year-old MCG, which further establishes reference data and the basis for exploration of the mechanisms causing metabolic changes in ginseng resulting from GRR.


Asunto(s)
Ginsenósidos/aislamiento & purificación , Panax/química , Raíces de Plantas/química , Polisacáridos/aislamiento & purificación , Cromatografía Líquida de Alta Presión , Ginsenósidos/química , Metabolómica , Enfermedades de las Plantas/microbiología , Raíces de Plantas/microbiología , Polisacáridos/química , Espectrometría de Masas en Tándem
19.
J Hazard Mater ; 427: 127896, 2022 Apr 05.
Artículo en Inglés | MEDLINE | ID: mdl-34862103

RESUMEN

Heterogeneous electro-Fenton (hetero-EF) process is an emerging alternative for effective oxidation of recalcitrant micropollutants, but it is hampered by limited hydroxyl radical (•OH) generation and low stability on the iron-based cathodes. Herein, we demonstrate an enhanced hetero-EF performance via modulation of iron electronic structure in an ordered mesoporous carbon (OMC). By tuning the cobalt incorporation, the highly-dispersed iron-cobalt (FeCo) nanoalloys in mesochannels (Fe0.5Co0.5@OMC) show a 3-fold increase in •OH yield compared with Fe@OMC, achieving degradation efficiency with 92% of sulfamethazine (SMT) and 99% of rhodamine B (RhB), and the corresponding total organic carbon (TOC) removal with 66% of SMT and 85% of RhB within 2 h in neutral pH, respectively. Experimental results and density functional theory (DFT) calculations demonstrate that iron incorporated with cobalt reduces energy barrier for facile generation of H2O2 and •OH from O2 through direct electron transfer, along with decreased overpotential. Meanwhile, cobalt doping promotes H2O2 decomposition by accelerated Fe(II)/Fe(III) cycle and Co(II)/Co(III) redox. Furthermore, spatially confined and half-embedded structure endows the nanocatalyst (8 nm) excellent durability within a wide pH value range and good stability in cycle tests. A plausible reaction mechanism and degradation pathway for SMT are proposed. Moreover, the superiority of Fe0.5Co0.5@OMC cathode is maintained in simulated wastewater, suggesting an enormous potential in practical wastewater treatment.

20.
Materials (Basel) ; 14(9)2021 May 03.
Artículo en Inglés | MEDLINE | ID: mdl-34063686

RESUMEN

As an additive to improve the performance of asphalt binder, tire pyrolysis carbon black is gradually being used in road engineering, but the effect of carbon black (CB) with different particle sizes on asphalt modification remains to be further studied. In this study, three kinds of particle sizes and three kinds of contents of CB were used to modify asphalt, and different tests were conducted to research the high temperature performance and fatigue resistance of carbon black modified asphalt binder. It is found that the addition of CB can enhance the rutting resistance and medium temperature fatigue performance of virgin asphalt binder in general. However, for CB of 270 µm and 2.6 µm, its addition under certain contents lead to the decrease of high temperature performance and fatigue performance of the asphalt binder. For aged asphalt, the addition of CB decreases the rutting resistance and improves the fatigue resistance. The recommended content and particle size of CB are 2% and 2.6 µm. This study refines the complex effects of CB on asphalt properties, providing a reference for determining the size and content of CB in asphalt modification.

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